7beta-Hydroxyrutaecarpine

Details

• Internal ID: b9345f51-615a-4f97-8dba-b6375f053c0e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• SMILES (Canonical): C1C(N2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4)O
• SMILES (Isomeric): C1[C@H](N2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4)O
• InChI: InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1
• InChI Key: DPDVXGJNOSVWGA-OAHLLOKOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃N₃O₂
• Molecular Weight: 303.30 g/mol
• Exact Mass: 303.100776666 g/mol
• Topological Polar Surface Area (TPSA): 68.70 Ų
• XlogP: 2.50

Synonyms

• 163815-35-8
• (12R)-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• AKOS040760252
• Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13-dihydro-7-hydroxy-, (7R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.36%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.58%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.39%	99.23%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.80%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.62%	96.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	87.62%	98.46%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.44%	96.25%
CHEMBL1781	P11387	DNA topoisomerase I	87.13%	97.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.36%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.97%	88.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	85.35%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.16%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	83.88%	92.98%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.63%	97.64%
CHEMBL2535	P11166	Glucose transporter	81.29%	98.75%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.69%	95.00%

Plants that contains it

• Phellodendron amurense
• Tetradium glabrifolium

Cross-Links

• PubChem: 15225951
• LOTUS: LTS0077115
• wikiData: Q104986449